N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide

C22H31N5O2S — CID 7323781

IUPACN-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
SMILESCCn1c(SCC(=O)NC2CCCCC2)nnc1[C@H](C)NC(=O)c1cccc(C)c1
InChIInChI=1S/C22H31N5O2S/c1-4-27-20(16(3)23-21(29)17-10-8-9-15(2)13-17)25-26-22(27)30-14-19(28)24-18-11-6-5-7-12-18/h8-10,13,16,18H,4-7,11-12,14H2,1-3H3,(H,23,29)(H,24,28)/t16-/m0/s1
InChIKeySKGLQBSSODAWOO-INIZCTEOSA-N
MW429.59 g/mol
LogP3.64
Rot. Bonds8

About N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide

N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide (PubChem CID 7323781) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
PubChem CID7323781
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC NameN-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
SMILESCCn1c(SCC(=O)NC2CCCCC2)nnc1[C@H](C)NC(=O)c1cccc(C)c1
InChIInChI=1S/C22H31N5O2S/c1-4-27-20(16(3)23-21(29)17-10-8-9-15(2)13-17)25-26-22(27)30-14-19(28)24-18-11-6-5-7-12-18/h8-10,13,16,18H,4-7,11-12,14H2,1-3H3,(H,23,29)(H,24,28)/t16-/m0/s1
InChIKeySKGLQBSSODAWOO-INIZCTEOSA-N
XLogP3.64
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide with MolForge

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Related Compounds

4-chloro-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 6495951
N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126143157
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 1021726
N-[(1R)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126169753
3-chloro-N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide
CID 51894734
N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126138030
N-[(1R)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126143360
4-[[2-[[4-ethyl-5-[(1S)-1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 2194515
N-[(1S)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126129103
N-[(1S)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126136437
N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126136445
N-cyclopropyl-2-[[4-ethyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19636323

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?
The IUPAC name of N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide (CID 7323781) is N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide is CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@H](C)NC(=O)c1cccc(C)c1.
What is the InChIKey of N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?
The InChIKey is SKGLQBSSODAWOO-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-4-27-20(16(3)23-21(29)17-10-8-9-15(2)13-17)25-26-22(27)30-14-19(28)24-18-11-6-5-7-12-18/h8-10,13,16,18H,4-7,11-12,14H2,1-3H3,(H,23,29)(H,24,28)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?
N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide has a molecular weight of 429.59 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide is sourced from PubChem (CID 7323781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).